2-[[3-[1-[4-[[2-[2-[6-[(2-bromoacetyl)amino]hexanoyl-(2-methylpentan-3-yl)amino]propanoylamino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid

C40H71BrN6O10 — CID 155417993

About 2-[[3-[1-[4-[[2-[2-[6-[(2-bromoacetyl)amino]hexanoyl-(2-methylpentan-3-yl)amino]propanoylamino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid

2-[[3-[1-[4-[[2-[2-[6-[(2-bromoacetyl)amino]hexanoyl-(2-methylpentan-3-yl)amino]propanoylamino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid (PubChem CID 155417993) has the molecular formula C40H71BrN6O10 and a molecular weight of 875.94 g/mol. Its IUPAC name is 2-[[3-[1-[4-[[2-[2-[6-[(2-bromoacetyl)amino]hexanoyl-(2-methylpentan-3-yl)amino]propanoylamino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[3-[1-[4-[[2-[2-[6-[(2-bromoacetyl)amino]hexanoyl-(2-methylpentan-3-yl)amino]propanoylamino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid
• PubChem CID: 155417993
• Molecular Formula: C40H71BrN6O10
• Molecular Weight: 875.94 g/mol
• Exact Mass: 874.44
• IUPAC Name: 2-[[3-[1-[4-[[2-[2-[6-[(2-bromoacetyl)amino]hexanoyl-(2-methylpentan-3-yl)amino]propanoylamino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid
• SMILES: CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NCC(=O)O)OC)N(C)C(=O)CNC(=O)C(C)N(C(=O)CCCCCNC(=O)CBr)C(CC)C(C)C
• InChI: InChI=1S/C40H71BrN6O10/c1-11-26(5)37(31(56-9)21-34(50)46-20-16-17-30(46)38(57-10)27(6)39(54)44-24-36(52)53)45(8)35(51)23-43-40(55)28(7)47(29(12-2)25(3)4)33(49)18-14-13-15-19-42-32(48)22-41/h25-31,37-38H,11-24H2,1-10H3,(H,42,48)(H,43,55)(H,44,54)(H,52,53)
• InChIKey: FFSCANRQPWEFPN-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 203.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 27
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	875.94
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[1-[4-[[2-[2-[6-[(2-bromoacetyl)amino]hexanoyl-(2-methylpentan-3-yl)amino]propanoylamino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid?

The IUPAC name of 2-[[3-[1-[4-[[2-[2-[6-[(2-bromoacetyl)amino]hexanoyl-(2-methylpentan-3-yl)amino]propanoylamino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid (CID 155417993) is 2-[[3-[1-[4-[[2-[2-[6-[(2-bromoacetyl)amino]hexanoyl-(2-methylpentan-3-yl)amino]propanoylamino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[3-[1-[4-[[2-[2-[6-[(2-bromoacetyl)amino]hexanoyl-(2-methylpentan-3-yl)amino]propanoylamino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid?

The canonical SMILES for 2-[[3-[1-[4-[[2-[2-[6-[(2-bromoacetyl)amino]hexanoyl-(2-methylpentan-3-yl)amino]propanoylamino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid is CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NCC(=O)O)OC)N(C)C(=O)CNC(=O)C(C)N(C(=O)CCCCCNC(=O)CBr)C(CC)C(C)C.

What is the InChIKey of 2-[[3-[1-[4-[[2-[2-[6-[(2-bromoacetyl)amino]hexanoyl-(2-methylpentan-3-yl)amino]propanoylamino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid?

The InChIKey is FFSCANRQPWEFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H71BrN6O10/c1-11-26(5)37(31(56-9)21-34(50)46-20-16-17-30(46)38(57-10)27(6)39(54)44-24-36(52)53)45(8)35(51)23-43-40(55)28(7)47(29(12-2)25(3)4)33(49)18-14-13-15-19-42-32(48)22-41/h25-31,37-38H,11-24H2,1-10H3,(H,42,48)(H,43,55)(H,44,54)(H,52,53).

What are the key properties of 2-[[3-[1-[4-[[2-[2-[6-[(2-bromoacetyl)amino]hexanoyl-(2-methylpentan-3-yl)amino]propanoylamino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid?

2-[[3-[1-[4-[[2-[2-[6-[(2-bromoacetyl)amino]hexanoyl-(2-methylpentan-3-yl)amino]propanoylamino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid has a molecular weight of 875.94 g/mol, XLogP of 2.95, 27 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[1-[4-[[2-[2-[6-[(2-bromoacetyl)amino]hexanoyl-(2-methylpentan-3-yl)amino]propanoylamino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid is sourced from PubChem (CID 155417993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).